1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride

C20H26ClN5O3 — CID 171326148

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride
SMILESCC(=O)N1CC(c2nncn2C)C2(CN(Cc3ccc4c(c3)OCCO4)C2)C1.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-14(26)25-9-16(19-22-21-13-23(19)2)20(12-25)10-24(11-20)8-15-3-4-17-18(7-15)28-6-5-27-17;/h3-4,7,13,16H,5-6,8-12H2,1-2H3;1H
InChIKeyFBBPBCANERNUQR-UHFFFAOYSA-N
MW419.91 g/mol
LogP1.46
Rot. Bonds3

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride (PubChem CID 171326148) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride
PubChem CID171326148
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride
SMILESCC(=O)N1CC(c2nncn2C)C2(CN(Cc3ccc4c(c3)OCCO4)C2)C1.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-14(26)25-9-16(19-22-21-13-23(19)2)20(12-25)10-24(11-20)8-15-3-4-17-18(7-15)28-6-5-27-17;/h3-4,7,13,16H,5-6,8-12H2,1-2H3;1H
InChIKeyFBBPBCANERNUQR-UHFFFAOYSA-N
XLogP1.46
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9319611
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
(2S)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-hydroxyacetamide
CID 129489011
2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119950
ethyl 4-[[(2S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 25290631
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 31338497
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-2-yl]acetic acid
CID 66433927
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride (CID 171326148) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride is CC(=O)N1CC(c2nncn2C)C2(CN(Cc3ccc4c(c3)OCCO4)C2)C1.Cl.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride?
The InChIKey is FBBPBCANERNUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.ClH/c1-14(26)25-9-16(19-22-21-13-23(19)2)20(12-25)10-24(11-20)8-15-3-4-17-18(7-15)28-6-5-27-17;/h3-4,7,13,16H,5-6,8-12H2,1-2H3;1H.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(4-methyl-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone;hydrochloride is sourced from PubChem (CID 171326148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).